<p>Do "grep -e :WARN *.scf" & you will get more information.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Mar 15, 2012 9:51 PM, "arqum hashmi" <<a href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div>Dear users<span></span></div><div><br></div><div>
i am runing one system spin polarized calculation with 50 atoms in unit cell and after initialization. i start scf calculation with energy and charge convergence criteria 0.0001.</div><div><br></div><div>after that when i checked energy convergence it gives me this output</div>
<div><br></div><div><span style="color:rgb(192,0,0)">hashumi@spin4:/data2/hashumi/WIEN2k/surface> grep :ENE surface.scf</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55315.67384248</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55314.24034583</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55314.52132919</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55316.48345901</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55432.05989024</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE :
********** TOTAL ENERGY IN Ry = -55430.52242887</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55428.57990260</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55437.52596792</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55426.85161714</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55427.41590069</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry =
-55427.38273416</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55426.92578091</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55428.42583421</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55427.66314614</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55427.05242747</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(96,0,191)">:ENE : *WARNING** TOTAL ENERGY IN Ry = -55427.40781306</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55426.86950455</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55426.85763062</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55426.94293458</span><br style="color:rgb(192,0,0)">
<span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55426.83774846</span><br style="color:rgb(192,0,0)"><span style="color:rgb(192,0,0)">:ENE : ********** TOTAL ENERGY IN Ry = -55428.34704833</span><br style="color:rgb(192,0,0)">
</div><div><br></div><div>My question is this in energy convergence why it indicate warning and what is the meaning of this warning.</div><div><br></div><div>i will be very grateful to you.</div><div><br></div><div>Best Regards</div>
<div>Arqum Hashmi</div></div></div></div></div></div><br>_______________________________________________<br>
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<br></blockquote></div>